benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate

C17H16N2O3 — CID 679511

IUPACbenzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate
SMILESN#C[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O3/c18-11-15(10-13-6-8-16(20)9-7-13)19-17(21)22-12-14-4-2-1-3-5-14/h1-9,15,20H,10,12H2,(H,19,21)/t15-/m0/s1
InChIKeyYKDWWMWCFROJQJ-HNNXBMFYSA-N
MW296.33 g/mol
LogP2.75
Rot. Bonds5

About benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate

benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate (PubChem CID 679511) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate
PubChem CID679511
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namebenzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate
SMILESN#C[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O3/c18-11-15(10-13-6-8-16(20)9-7-13)19-17(21)22-12-14-4-2-1-3-5-14/h1-9,15,20H,10,12H2,(H,19,21)/t15-/m0/s1
InChIKeyYKDWWMWCFROJQJ-HNNXBMFYSA-N
XLogP2.75
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate (CID 679511) is benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate is N#C[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate?
The InChIKey is YKDWWMWCFROJQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O3/c18-11-15(10-13-6-8-16(20)9-7-13)19-17(21)22-12-14-4-2-1-3-5-14/h1-9,15,20H,10,12H2,(H,19,21)/t15-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate?
benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-cyano-2-(4-hydroxyphenyl)ethyl]carbamate is sourced from PubChem (CID 679511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).